1-(6-methyl-2-phenylpyrimidin-4-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 737211
• 分子式: C21H25N5S
• 平均质量: 379.5217
• 单一同位素质量: 379.18306683
• SMILES: n1c(N2CCC(NC(c3nccs3)C)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCC(CC1)NC(c1nccs1)C
• InChI: InChI=1S/C21H25N5S/c1-15-14-19(25-20(23-15)17-6-4-3-5-7-17)26-11-8-18(9-12-26)24-16(2)21-22-10-13-27-21/h3-7,10,13-14,16,18,24H,8-9,11-12H2,1-2H3
• InChIKey: YPTUZZOWGCFDGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]piperidin-4-amine
• 别名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8400734
• LogD (pH = 7.4): 3.3262305
• Log P: 4.054675
• 摩尔折射率: 121.2653 cm^3
• 极化性: 42.77295 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -3.97
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5